| An Isolated CO2 Adduct of a Nitrogen Base: Crystal and Electronic Structures C Villiers, JP Dognon, R Pollet, P Thuéry, M Ephritikhine Angewandte Chemie 20 (122), 3543-3546, 2010 | 222 | 2010 |
| Combining multideterminantal wave functions with density functionals to handle near-degeneracy in atoms and molecules R Pollet, A Savin, T Leininger, H Stoll The Journal of chemical physics 116 (4), 1250-1258, 2002 | 190 | 2002 |
| Adiabatic connection approach to density functional theory of electronic systems A Savin, F Colonna, R Pollet International journal of quantum chemistry 93 (3), 166-190, 2003 | 122 | 2003 |
| Molecular dynamics study of the hydration of lanthanum (III) and europium (III) including many-body effects C Clavaguéra, R Pollet, JM Soudan, V Brenner, JP Dognon The Journal of Physical Chemistry B 109 (16), 7614-7616, 2005 | 100 | 2005 |
| Gas-phase folding of a two-residue model peptide chain: on the importance of an interplay between experiment and theory E Gloaguen, B De Courcy, JP Piquemal, J Pilmé, O Parisel, R Pollet, ... Journal of the American Chemical Society 132 (34), 11860-11863, 2010 | 84 | 2010 |
| Experimental and Theoretical Investigation of the Aromatic− Aromatic Interaction in Isolated Capped Dipeptides E Gloaguen, H Valdes, F Pagliarulo, R Pollet, B Tardivel, P Hobza, ... The Journal of Physical Chemistry A 114 (9), 2973-2982, 2010 | 58 | 2010 |
| Ab initio simulation of a gadolinium-based magnetic resonance imaging contrast agent in aqueous solution R Pollet, D Marx The Journal of chemical physics 126 (18), 2007 | 47 | 2007 |
| Exchange‐correlation energies and correlation holes for some two‐and four‐electron atoms along a nonlinear adiabatic connection in density functional theory R Pollet, F Colonna, T Leininger, H Stoll, HJ Werner, A Savin International journal of quantum chemistry 91 (2), 84-93, 2003 | 44 | 2003 |
| Dynamical magnetostructural properties of Anabaena ferredoxin E Schreiner, NN Nair, R Pollet, V Staemmler, D Marx Proceedings of the National Academy of Sciences 104 (52), 20725-20730, 2007 | 42 | 2007 |
| Magnetostructural dynamics with the extended broken symmetry formalism: Antiferromagnetic [2Fe-2S] complexes NN Nair, E Schreiner, R Pollet, V Staemmler, D Marx Journal of Chemical Theory and Computation 4 (8), 1174-1188, 2008 | 40 | 2008 |
| AB INITIO Simulations of Desorption and Reactivity of Glycine at a Water-Pyrite Interface at “Iron-Sulfur World” Prebiotic Conditions R Pollet, C Boehme, D Marx Origins of Life and Evolution of Biospheres 36, 363-379, 2006 | 34 | 2006 |
| Gas phase folding of an (Ala) 4 neutral peptide chain: spectroscopic evidence for the formation of a β-hairpin H-bonding pattern E Gloaguen, R Pollet, F Piuzzi, B Tardivel, M Mons Physical Chemistry Chemical Physics 11 (48), 11385-11388, 2009 | 30 | 2009 |
| Water exchange of a ProHance MRI contrast agent: Isomer-dependent free-energy landscapes and mechanisms R Pollet, NN Nair, D Marx Inorganic Chemistry 50 (11), 4791-4797, 2011 | 28 | 2011 |
| Vibrational dynamics of zero-field-splitting hamiltonian in gadolinium-based MRI contrast agents from ab initio molecular dynamics A Lasoroski, R Vuilleumier, R Pollet The Journal of chemical physics 141 (1), 2014 | 23 | 2014 |
| Leaching and reactivity at the sodium aluminosilicate glass–water interface: insights from a ReaxFF molecular dynamics study H Jabraoui, S Gin, T Charpentier, R Pollet, JM Delaye The Journal of Physical Chemistry C 125 (49), 27170-27184, 2021 | 21 | 2021 |
| Ultrasoft pseudopotentials for lanthanide solvation complexes: Core or valence character of the 4f electrons R Pollet, C Clavaguéra, JP Dognon The Journal of chemical physics 124 (16), 2006 | 21 | 2006 |
| Atomic insights into the events governing the borosilicate glass–water interface H Jabraoui, T Charpentier, S Gin, JM Delaye, R Pollet The Journal of Physical Chemistry C 125 (14), 7919-7931, 2021 | 20 | 2021 |
| Photochemistry of glycolaldehyde in cryogenic matrices W Chin, M Chevalier, R Thon, R Pollet, J Ceponkus, C Crépin The Journal of chemical physics 140 (22), 2014 | 18 | 2014 |
| Proton Exchange in a Paramagnetic Chemical Exchange Saturation Transfer Agent from Experimental Studies and ab Initio Metadynamics Simulation R Pollet, CS Bonnet, P Retailleau, P Durand, É Tóth Inorganic Chemistry 56 (8), 4317-4323, 2017 | 17 | 2017 |
| Hyperfine interactions in a gadolinium-based MRI contrast agent: High-frequency modulations from ab initio simulations A Lasoroski, R Vuilleumier, R Pollet The Journal of Chemical Physics 139 (10), 2013 | 17 | 2013 |
